Data quality metrics extracted from 5rjn.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "2ba8c1f3ea4a8f63c224b787298cc31a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 81.952,
    "b": 27.497,
    "c": 55.779,
    "alpha": 90.00,
    "beta": 99.83,
    "gamma": 90.00
  },
  "wavelengths": [0.97622],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.560,1.430],
    "number_observations": 63957,
    "number_observations_unique": 20928,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.088
      },
      {
        "type": "R(pim)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 8.400
      },
      {
        "type": "Completeness",
        "value": 92.200
      },
      {
        "type": "Redundancy",
        "value": 3.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.510,1.430],
      "number_observations": 6981,
      "number_observations_unique": 2922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.395
        },
        {
          "type": "R(meas)",
          "value": 1.787
        },
        {
          "type": "R(pim)",
          "value": 1.099
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 89.400
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.432
        }
      ]
    },
    {
      "resolution_limits": [35.560,4.540],
      "number_observations": 2441,
      "number_observations_unique": 762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 27.300
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):